4-chlorobenzenethiol;1-[2-(4-chlorophenyl)sulfanyl-1,1,2,2-tetrafluoroethyl]imidazole;methane

C18H16Cl2F4N2S2 — CID 158002313

IUPAC4-chlorobenzenethiol;1-[2-(4-chlorophenyl)sulfanyl-1,1,2,2-tetrafluoroethyl]imidazole;methane
SMILESC.FC(F)(Sc1ccc(Cl)cc1)C(F)(F)n1ccnc1.Sc1ccc(Cl)cc1
InChIInChI=1S/C11H7ClF4N2S.C6H5ClS.CH4/c12-8-1-3-9(4-2-8)19-11(15,16)10(13,14)18-6-5-17-7-18;7-5-1-3-6(8)4-2-5;/h1-7H;1-4,8H;1H4
InChIKeyFDWMYIMBJJCFNZ-UHFFFAOYSA-N
MW471.37 g/mol
LogP7.74
Rot. Bonds4

About 4-chlorobenzenethiol;1-[2-(4-chlorophenyl)sulfanyl-1,1,2,2-tetrafluoroethyl]imidazole;methane

4-chlorobenzenethiol;1-[2-(4-chlorophenyl)sulfanyl-1,1,2,2-tetrafluoroethyl]imidazole;methane (PubChem CID 158002313) has the molecular formula C18H16Cl2F4N2S2 and a molecular weight of 471.37 g/mol. Its IUPAC name is 4-chlorobenzenethiol;1-[2-(4-chlorophenyl)sulfanyl-1,1,2,2-tetrafluoroethyl]imidazole;methane.

Molecular Properties

Compound Name4-chlorobenzenethiol;1-[2-(4-chlorophenyl)sulfanyl-1,1,2,2-tetrafluoroethyl]imidazole;methane
PubChem CID158002313
Molecular FormulaC18H16Cl2F4N2S2
Molecular Weight471.37 g/mol
Exact Mass470.01
IUPAC Name4-chlorobenzenethiol;1-[2-(4-chlorophenyl)sulfanyl-1,1,2,2-tetrafluoroethyl]imidazole;methane
SMILESC.FC(F)(Sc1ccc(Cl)cc1)C(F)(F)n1ccnc1.Sc1ccc(Cl)cc1
InChIInChI=1S/C11H7ClF4N2S.C6H5ClS.CH4/c12-8-1-3-9(4-2-8)19-11(15,16)10(13,14)18-6-5-17-7-18;7-5-1-3-6(8)4-2-5;/h1-7H;1-4,8H;1H4
InChIKeyFDWMYIMBJJCFNZ-UHFFFAOYSA-N
XLogP7.74
TPSA17.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.37
LogP ≤ 57.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chlorobenzenethiol;1-[2-(4-chlorophenyl)sulfanyl-1,1,2,2-tetrafluoroethyl]imidazole;methane?
The IUPAC name of 4-chlorobenzenethiol;1-[2-(4-chlorophenyl)sulfanyl-1,1,2,2-tetrafluoroethyl]imidazole;methane (CID 158002313) is 4-chlorobenzenethiol;1-[2-(4-chlorophenyl)sulfanyl-1,1,2,2-tetrafluoroethyl]imidazole;methane.
What is the SMILES notation for 4-chlorobenzenethiol;1-[2-(4-chlorophenyl)sulfanyl-1,1,2,2-tetrafluoroethyl]imidazole;methane?
The canonical SMILES for 4-chlorobenzenethiol;1-[2-(4-chlorophenyl)sulfanyl-1,1,2,2-tetrafluoroethyl]imidazole;methane is C.FC(F)(Sc1ccc(Cl)cc1)C(F)(F)n1ccnc1.Sc1ccc(Cl)cc1.
What is the InChIKey of 4-chlorobenzenethiol;1-[2-(4-chlorophenyl)sulfanyl-1,1,2,2-tetrafluoroethyl]imidazole;methane?
The InChIKey is FDWMYIMBJJCFNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClF4N2S.C6H5ClS.CH4/c12-8-1-3-9(4-2-8)19-11(15,16)10(13,14)18-6-5-17-7-18;7-5-1-3-6(8)4-2-5;/h1-7H;1-4,8H;1H4.
What are the key properties of 4-chlorobenzenethiol;1-[2-(4-chlorophenyl)sulfanyl-1,1,2,2-tetrafluoroethyl]imidazole;methane?
4-chlorobenzenethiol;1-[2-(4-chlorophenyl)sulfanyl-1,1,2,2-tetrafluoroethyl]imidazole;methane has a molecular weight of 471.37 g/mol, XLogP of 7.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chlorobenzenethiol;1-[2-(4-chlorophenyl)sulfanyl-1,1,2,2-tetrafluoroethyl]imidazole;methane is sourced from PubChem (CID 158002313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).